5-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 768228
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3ncncc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C16H16N6O/c23-16(12-1-2-14-15(9-12)20-21-19-14)22-7-4-11(5-8-22)13-3-6-17-10-18-13/h1-3,6,9-11H,4-5,7-8H2,(H,19,20,21)
• InChIKey: DYBOVWJQPANSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-[(4-pyrimidin-4-ylpiperidin-1-yl)carbonyl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.207229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0759776
• LogD (pH = 7.4): 1.0155779
• Log P: 1.0768366
• 摩尔折射率: 85.9819 cm^3
• 极化性: 32.887295 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.75
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2